LAMMPS (22 Sep 2017)
  using 1 OpenMP thread(s) per MPI task
units		lj
dimension	3
boundary	p p p
atom_style  atomic

# truncated and shifted LJ potential
pair_style	lj/cut 2.5
pair_modify	shift yes
lattice	fcc 0.9731
Lattice spacing in x,y,z = 1.6019 1.6019 1.6019
region	my_box block 0 8.0   0 8.0   0 20.0
create_box 1 my_box
Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379)
  1 by 1 by 4 MPI processor grid
region particles block 0 8.0 0 8.0 0 20.0
create_atoms 1 region particles
Created 5120 atoms
pair_coeff 1 1 1.0 1.0 2.5
pair_modify tail no
pair_modify shift yes
mass 1 1.0
velocity all create 1.6 1 mom yes rot yes

# simulation parameters
neighbor	0.6 bin
timestep	0.004
run_style 	verlet
fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32

# computing long-range order (no bias is added since k=0)
fix bias all rhok 16 0 0 0.0 0.0

# output
thermo 50
thermo_style custom step temp press density f_bias[3]
# dump dumpXYZ all xyz 2000 traj.xyz

# NOTE: this is cut short to 5000 steps for demonstration purposes
# run 100000
run 5000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.23 | 3.23 | 3.23 Mbytes
Step Temp Press Density f_bias[3] 
       0          1.6   -2.7568106       0.9731    71.554175 
      50   0.78457786    3.1029192   0.97362639    54.327705 
     100   0.85528971    2.4670259   0.97213457    55.189308 
     150   0.85241818    2.3210306    0.9698027    56.138125 
     200   0.82301385    2.3448692   0.96708227    55.735326 
     250   0.83076383    2.0890816   0.96425763    55.320625 
     300   0.81602823    2.0118796   0.96173925    54.095736 
     350   0.81084006    1.9122192   0.95979392    54.526429 
     400   0.80776593    1.8502174   0.95869117    54.434901 
     450   0.80694697    1.8435873   0.95851085     53.20809 
     500   0.81384248    1.8111331   0.95917305    53.419395 
     550   0.81027072    1.9222272   0.96056019     54.36723 
     600   0.81199582    2.0291945   0.96248486    54.888582 
     650   0.82507964    2.0706462   0.96467227    55.807137 
     700     0.832562    2.1471442    0.9668913    56.721267 
     750   0.83358138    2.2674672     0.968984    56.723838 
     800   0.83477542    2.3658275   0.97072603    56.234689 
     850   0.84722921    2.3506233   0.97189674    56.262424 
     900   0.83526965    2.4532068   0.97248856    56.219103 
     950   0.83174583    2.4763958   0.97249527    56.409813 
    1000   0.83022557    2.4334341   0.97194093    55.890858 
    1050   0.83208978    2.3478416   0.97092452    54.934691 
    1100   0.82789545     2.272404    0.9696152     54.90894 
    1150   0.82678617    2.1798046   0.96819776    54.927782 
    1200    0.8088841    2.1960256   0.96687735    54.914327 
    1250   0.81512784    2.0736261   0.96579008    53.927291 
    1300   0.81271067    2.0297138   0.96504188    54.289698 
    1350    0.8201767    1.9493976   0.96464115    55.342131 
    1400   0.80880489    2.0016987   0.96468463    55.757758 
    1450    0.8114196    2.0282699   0.96514115    55.865676 
    1500   0.81085664    2.0838361   0.96591869    56.553425 
    1550   0.81257075    2.1283157   0.96694549    56.921544 
    1600   0.82617645    2.1017986   0.96817075    56.858808 
    1650   0.82616141    2.1885582   0.96941073    56.717917 
    1700   0.81634174    2.2996967   0.97047447    56.453745 
    1750   0.82447573    2.2924266   0.97128663    56.916813 
    1800   0.83610432     2.236456   0.97178453    56.400752 
    1850     0.824792    2.3103491   0.97197318    55.891368 
    1900   0.82298989    2.3059287   0.97181084    55.680562 
    1950   0.82098545    2.2801009   0.97138609    55.754404 
    2000   0.81812031    2.2480166   0.97078591    55.801371 
    2050   0.82822262    2.1208887   0.97004108    55.687001 
    2100   0.79768162    2.2711186    0.9693017    55.459852 
    2150   0.81817874    2.0680317   0.96860202    56.514744 
    2200   0.80707412    2.1112032   0.96810521    55.504308 
    2250   0.81650921    2.0077757   0.96781164    55.635717 
    2300   0.80634656     2.066186   0.96777181    56.051088 
    2350   0.80893174    2.0619084   0.96799042    56.548711 
    2400   0.82453783    1.9585503   0.96846727    56.695111 
    2450   0.81517275    2.0752617   0.96921631    56.614046 
    2500   0.80969622    2.1624476    0.9701054    56.574846 
    2550   0.80861922    2.2089505   0.97100787    57.072334 
    2600   0.81468888    2.2293754   0.97192875    56.879416 
    2650   0.82061239    2.2245462   0.97269723    55.442015 
    2700   0.81687473    2.2792015   0.97319852    54.420301 
    2750   0.81416567    2.2982988   0.97340467    54.469427 
    2800   0.81978563    2.2418723   0.97332803    55.965451 
    2850   0.82069759    2.1988948   0.97302752    56.686807 
    2900   0.80631184    2.2684466   0.97261407    56.585682 
    2950   0.81759744    2.1312328   0.97207888    56.812431 
    3000   0.80748056     2.152676   0.97151807    57.178849 
    3050   0.80789237     2.118162   0.97103728    57.433724 
    3100   0.79882523    2.1414744   0.97070338     57.34686 
    3150   0.79803949    2.1359043   0.97052875    57.382544 
    3200   0.79170386    2.1548392   0.97049349    56.465806 
    3250   0.78848813    2.1990144   0.97067557    55.929088 
    3300   0.79820555    2.1304609   0.97101444    55.624487 
    3350   0.79250565    2.1971235   0.97149233    55.933615 
    3400   0.80584844    2.1417239   0.97206083     55.85922 
    3450   0.80685744    2.1640501   0.97266047    55.135963 
    3500   0.80751888    2.1858277   0.97318703    55.407581 
    3550   0.79882754    2.2796452   0.97363149    55.392366 
    3600   0.80219171    2.2715765   0.97392571    55.867887 
    3650   0.79061794    2.3492866   0.97410985      56.0192 
    3700    0.8058483    2.2327904   0.97411924    56.491303 
    3750   0.79460746    2.2941868   0.97397764    55.929912 
    3800   0.80447478    2.2018009   0.97367627    55.663208 
    3850   0.80355335      2.17638   0.97333164    55.637261 
    3900   0.80388417    2.1531434    0.9729647     56.03794 
    3950   0.79557409    2.1853318    0.9726503    56.132348 
    4000   0.79547396    2.1457051   0.97235244    55.552675 
    4050    0.8058384    2.0637678   0.97213346    56.185416 
    4100    0.7976931    2.1028246   0.97208255    56.050347 
    4150   0.79555522     2.115473   0.97216375    56.868136 
    4200   0.79324134    2.1510383   0.97246129    56.462635 
    4250   0.80788167    2.0534887   0.97287821    55.650788 
    4300   0.79389865    2.2019815   0.97337765    55.596846 
    4350   0.79786309    2.1851119   0.97389825    57.000921 
    4400   0.79986518    2.1997541   0.97443778    57.551564 
    4450    0.8063901    2.1893874   0.97493151    57.236138 
    4500   0.80005802     2.250364   0.97533075    57.341358 
    4550   0.79707443    2.2995576   0.97557554    57.338713 
    4600   0.79869949    2.2807889   0.97563277    57.084504 
    4650   0.79694427    2.2673215   0.97544638    57.025663 
    4700   0.79023986    2.2884131   0.97511483    57.131188 
    4750   0.79566823    2.2215519   0.97464304    57.045676 
    4800   0.78936986    2.2268037   0.97410626    57.384178 
    4850   0.79025913    2.1836718     0.973616     57.78438 
    4900   0.80138424    2.0657609    0.9732124    57.888266 
    4950   0.77853735     2.207944   0.97296347    57.312213 
    5000   0.79115984    2.1035893   0.97285578    57.109472 
Loop time of 9.53489 on 4 procs for 5000 steps with 5120 atoms

Performance: 181229.223 tau/day, 524.390 timesteps/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.312      | 6.4238     | 6.5139     |   3.1 | 67.37
Neigh   | 0.72062    | 0.73538    | 0.74531    |   1.1 |  7.71
Comm    | 0.52697    | 0.64152    | 0.78688    |  14.1 |  6.73
Output  | 0.0028393  | 0.0029888  | 0.0033851  |   0.4 |  0.03
Modify  | 1.6249     | 1.669      | 1.7253     |   2.9 | 17.50
Other   |            | 0.06221    |            |       |  0.65

Nlocal:    1280 ave 1289 max 1266 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost:    3346.25 ave 3379 max 3331 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Neighs:    80701.8 ave 81534 max 79755 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 322807
Ave neighs/atom = 63.0482
Neighbor list builds = 248
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:09
